Nevin Manimala Statistics

Surrogate Modeling of the Relative Entropy for Inverse Design Using Smolyak Sparse Grids

J Chem Theory Comput. 2023 Sep 13. doi: 10.1021/acs.jctc.3c00651. Online ahead of print.


Relative entropy minimization, a statistical-mechanics approach for finding potential energy functions that produce target structural ensembles, has proven to be a powerful strategy for the inverse design of nanoparticle self-assembly. For a given target structure, the gradient of the relative entropy with respect to the adjustable parameters of the potential energy function is computed by performing a simulation, and then these parameters are updated using iterative gradient-based optimization. Small parameter updates per iteration and many iterations can be required for numerical stability, but this incurs considerable computational expense because a new simulation must be performed to reevaluate the gradient at each iteration. Here, we investigate the use of surrogate modeling to decouple the process of minimizing the relative entropy from the computationally demanding process of determining its gradient. We approximate the relative-entropy gradient using Chebyshev polynomial interpolation on Smolyak sparse grids. Our approach potentially increases the robustness and computational efficiency of using the relative entropy for inverse design, primarily for physically informed potential energy functions that have a small number of adjustable parameters.

PMID:37703086 | DOI:10.1021/acs.jctc.3c00651

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